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3 changes: 2 additions & 1 deletion .gitignore
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.gitignore
/venv
/.pytest_cache
/.pytest_cache
__pycache__/
4 changes: 4 additions & 0 deletions .jules/bolt.md
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## 2024-05-23 - [Regex Pre-compilation in Loops]
**Learning:** Pre-compiling regular expressions (`re.compile`) at the module level provides a significant performance boost (measured ~1.8x speedup) when the regex is used inside a tight loop or a pandas `apply` function, compared to compiling it repeatedly or implicitly inside the loop. Vectorized string operations in Pandas are usually faster, but in complex logic cases (multiple prioritized regex groups + fallback logic), a simple pre-compiled regex with `apply` can sometimes be cleaner and sufficiently fast, or even faster if the vectorized approach requires multiple passes or expensive intermediate structures.
**Action:** Always check for regex usage in loops or `apply` calls. If found, refactor to use module-level pre-compiled patterns. When considering vectorization, benchmark against the optimized loop version, as the overhead of complex vectorization might outweigh the benefits for moderate dataset sizes.

## 2025-05-23 - [Streamlit File Upload Memory Optimization]
**Learning:** When handling file uploads in Streamlit (or other web frameworks), reading the entire file into memory with `.read().decode()` creates a massive memory spike (2x-3x file size) due to holding raw bytes, decoded string, and the file buffer simultaneously. For text-based formats (like MGF/mzTab), wrapping the binary stream directly with `io.TextIOWrapper` allows for streaming processing, significantly reducing memory usage without sacrificing functionality.
**Action:** Use `io.TextIOWrapper` for processing text-based file uploads instead of reading/decoding fully into memory.
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7 changes: 4 additions & 3 deletions app.py
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Expand Up @@ -32,9 +32,10 @@ def run_streamlit_app():
# Process files only when both are uploaded
if mgf_file and mztab_file:
# Decode uploaded file contents (Streamlit files are bytes by default)
# Use StringIO to create file-like objects for pyteomics parsers
spectra = load_mgf(io.StringIO(mgf_file.read().decode('utf-8')))
psm_df = load_mztab(io.StringIO(mztab_file.read().decode('utf-8')))
# ⚑ OPTIMIZATION: Use TextIOWrapper to stream decoded text instead of reading full file into memory
# This significantly reduces memory usage for large MGF/mzTab files
spectra = load_mgf(io.TextIOWrapper(mgf_file, encoding='utf-8'))
psm_df = load_mztab(io.TextIOWrapper(mztab_file, encoding='utf-8'))

# Create mappings between PSMs and spectra
mapped = map_psms_to_spectra(spectra, psm_df)
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